diff --git a/.gitignore b/.gitignore index d9e139d..d56cf7f 100644 --- a/.gitignore +++ b/.gitignore @@ -2,26 +2,8 @@ .ipynb_checkpoints __pycache__ *.so -*.o -Photo.run -*.mod +data build -*.a -a.out -test.run -*.dSYM -.vscode -src/Stringifor -build_dir -src/dependencies/lib -src/dependencies/include -src/dependencies/examples -src/dependencies/cmake -src/dependencies/modules - -julia_wrap_photochem.ipynb -random.ipynb - diff --git a/CMakeLists.txt b/CMakeLists.txt index 1ec1489..87cb5dc 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,6 +1,8 @@ cmake_minimum_required(VERSION "3.14") cmake_policy(SET CMP0148 OLD) -project(Photochem LANGUAGES Fortran C VERSION "0.5.6") + +project(Photochem LANGUAGES Fortran C VERSION "0.6.0") +set(PHOTOCHEM_CLIMA_DATA_VERSION "0.2.0") include(FortranCInterface) FortranCInterface_VERIFY() diff --git a/photochem/__init__.py b/photochem/__init__.py index 25a5f9a..2cf600e 100644 --- a/photochem/__init__.py +++ b/photochem/__init__.py @@ -2,6 +2,6 @@ os.environ['OMP_NUM_THREADS'] = '1' from ._photochem import EvoAtmosphere, Atmosphere, PhotoException, __version__ +from photochem_clima_data import DATA_DIR -zahnle_earth = os.path.dirname(os.path.realpath(__file__))+ \ - '/data/reaction_mechanisms/zahnle_earth.yaml' \ No newline at end of file +zahnle_earth = DATA_DIR+'/reaction_mechanisms/zahnle_earth.yaml' \ No newline at end of file diff --git a/photochem/cython/Atmosphere.pyx b/photochem/cython/Atmosphere.pyx index 420dd6a..0d02bc3 100644 --- a/photochem/cython/Atmosphere.pyx +++ b/photochem/cython/Atmosphere.pyx @@ -50,7 +50,7 @@ cdef class Atmosphere: self._init_called = True if data_dir == None: - data_dir_ = os.path.dirname(os.path.realpath(__file__))+'/data' + data_dir_ = photochem_clima_data.DATA_DIR else: data_dir_ = data_dir diff --git a/photochem/cython/EvoAtmosphere.pyx b/photochem/cython/EvoAtmosphere.pyx index eeb804e..6c9c4fe 100644 --- a/photochem/cython/EvoAtmosphere.pyx +++ b/photochem/cython/EvoAtmosphere.pyx @@ -51,7 +51,7 @@ cdef class EvoAtmosphere: self._init_called = True if data_dir == None: - data_dir_ = os.path.dirname(os.path.realpath(__file__))+'/data' + data_dir_ = photochem_clima_data.DATA_DIR else: data_dir_ = data_dir diff --git a/photochem/cython/_photochem.pyx b/photochem/cython/_photochem.pyx index 4678fd4..db94ac5 100644 --- a/photochem/cython/_photochem.pyx +++ b/photochem/cython/_photochem.pyx @@ -6,6 +6,7 @@ from cpython.object cimport PyObject_GenericSetAttr import numpy as np import ctypes as ct import os +import photochem_clima_data DEF S_STR_LEN = 20; DEF M_STR_LEN = 100; diff --git a/photochem/equilibrate.py b/photochem/equilibrate.py index f5e405b..22ddd0e 100644 --- a/photochem/equilibrate.py +++ b/photochem/equilibrate.py @@ -1,7 +1,7 @@ from ._equilibrate import ChemEquiAnalysis, EquilibrateException from ._equilibrate import __version__ from .utils._format import FormatReactions_main, yaml, Loader, MyDumper -import os +from photochem_clima_data import DATA_DIR def generate_zahnle_earth_thermo(outfile='zahnle_earth_thermo.yaml'): """Generates a thermodynamic file for equilibrium solving that includes @@ -13,7 +13,7 @@ def generate_zahnle_earth_thermo(outfile='zahnle_earth_thermo.yaml'): Name of the output file, by default 'zahnle_earth_thermo.yaml' """ - rx_folder = os.path.dirname(os.path.realpath(__file__))+'/data/reaction_mechanisms/' + rx_folder = DATA_DIR+'/reaction_mechanisms/' with open(rx_folder+'zahnle_earth.yaml','r') as f: dat = yaml.load(f, Loader=Loader) diff --git a/src/dependencies/CMakeLists.txt b/src/dependencies/CMakeLists.txt index 89ffbab..2a5ad53 100644 --- a/src/dependencies/CMakeLists.txt +++ b/src/dependencies/CMakeLists.txt @@ -1,9 +1,9 @@ CPMAddPackage( NAME futils - VERSION 0.1.11 + VERSION 0.1.14 GITHUB_REPOSITORY "Nicholaswogan/futils" - GIT_TAG "v0.1.11" + GIT_TAG "v0.1.14" EXCLUDE_FROM_ALL ON ) @@ -49,7 +49,7 @@ CPMAddPackage( CPMAddPackage( NAME clima - VERSION 0.4.6 + VERSION 0.5.0 OPTIONS "BUILD_EXECUTABLE OFF" "BUILD_WITH_OPENMP ${BUILD_WITH_OPENMP}" @@ -57,7 +57,7 @@ CPMAddPackage( "BUILD_PYTHON_CLIMA ${BUILD_PYTHON_PHOTOCHEM}" "PYTHON_CLIMA_DESTINATION photochem" GITHUB_REPOSITORY "Nicholaswogan/clima" - GIT_TAG "v0.4.6" + GIT_TAG "v0.5.0" EXCLUDE_FROM_ALL OFF ) diff --git a/src/evoatmosphere/photochem_evoatmosphere_rhs_climate.f90 b/src/evoatmosphere/photochem_evoatmosphere_rhs_climate.f90 index e9f5bab..1d1e77b 100644 --- a/src/evoatmosphere/photochem_evoatmosphere_rhs_climate.f90 +++ b/src/evoatmosphere/photochem_evoatmosphere_rhs_climate.f90 @@ -153,7 +153,7 @@ function equilibrium_climate_equation(self, d, err) result(F_in) if (allocated(err)) return ! do raditative transfer - call self%rad%radiate(d%T_surf, d%T, d%P, d%densities, self%var%dz, d%pdensities, d%radii, err) + call self%rad%radiate(d%T_surf, d%T, d%P, d%densities, self%var%dz, d%pdensities, d%radii, err=err) if (allocated(err)) return ! compute the energy going into the atmosphere diff --git a/src/input/photochem_input_after_read.f90 b/src/input/photochem_input_after_read.f90 index 2ed5d21..0d56e4b 100644 --- a/src/input/photochem_input_after_read.f90 +++ b/src/input/photochem_input_after_read.f90 @@ -221,25 +221,12 @@ module subroutine interp2xsdata(dat, var, err) character(:), allocatable, intent(out) :: err - integer :: i, j, k - real(dp) :: val(1), T_temp(1) + integer :: i, k + ! No temperature dependence, so we just copy over do k = 1, dat%nw do i = 1,dat%kj - if (dat%xs_data(i)%n_temps > 1) then - do j = 1,var%nz - T_temp(1) = var%temperature(j) - - call interp(1, dat%xs_data(i)%n_temps, T_temp, dat%xs_data(i)%xs_temps, & - log10(abs(dat%xs_data(i)%xs(:,k))+smaller_real), val) - - var%xs_x_qy(j,i,k) = 10.0_dp**val(1) - enddo - else - do j = 1,var%nz - var%xs_x_qy(j,i,k) = abs(dat%xs_data(i)%xs(1,k))+smaller_real - enddo - endif + var%xs_x_qy(:,i,k) = abs(dat%photolysis_xs(i,k))+smaller_real enddo enddo diff --git a/src/input/photochem_input_read.f90 b/src/input/photochem_input_read.f90 index e0e0767..78b7ccb 100644 --- a/src/input/photochem_input_read.f90 +++ b/src/input/photochem_input_read.f90 @@ -1967,21 +1967,9 @@ subroutine get_photorad(dat, var, err) type(PhotochemVars), intent(in) :: var character(:), allocatable, intent(out) :: err - integer :: i - - ! compute wavelength grid - if (dat%regular_grid) then - allocate(dat%wavl(dat%nw+1)) - dat%wavl(1) = dat%lower_wavelength - do i = 2,dat%nw+1 - dat%wavl(i) = dat%wavl(i-1) + & - (dat%upper_wavelength - dat%lower_wavelength)/dat%nw - enddo - else - ! read file - err = 'Still need to add support for reading in wavelength grid from file' - return - endif + ! Read wavelength grid + call get_wavl(dat, var, err) + if (allocated(err)) return ! get rayleigh call get_rayleigh(dat, var, err) @@ -1997,171 +1985,146 @@ subroutine get_photorad(dat, var, err) endif end subroutine - - ! Reads mie binary data file, then interpolates optical data to wavelength grid. - ! also returns the radii of particles for that file. + + subroutine get_wavl(dat, var, err) + use h5fortran + type(PhotochemData), intent(inout) :: dat + type(PhotochemVars), intent(in) :: var + character(:), allocatable, intent(out) :: err + + type(hdf5_file) :: h + integer(HSIZE_T), allocatable :: dims(:) + character(:), allocatable :: xsroot, filename + + ! Root directory + xsroot = trim(var%data_dir)//"/xsections/" + filename = xsroot//'bins.h5' + + if (.not.is_hdf5(filename)) then + err = 'Failed to read in photolysis grid from "'//filename//'"' + return + endif + + call h%open(filename) + + call check_h5_dataset(h, 'wavl', 1, H5T_FLOAT_F, filename, err) + if (allocated(err)) then + call h%close() + return + endif + call h%shape("wavl", dims) + allocate(dat%wavl(dims(1))) + call h%read("wavl", dat%wavl) + dat%nw = size(dat%wavl) - 1 + + call h%close() + + end subroutine + subroutine read_mie_data_file(filename, nw, wavl, & nrad_file, radii_file, w0_file, qext_file, g_file, err) - use futils, only: addpnt, inter2, FileCloser - - character(len=*), intent(in) :: filename + use h5fortran + use futils, only: interp_discrete_to_bins + use clima_useful, only: hdf5_file_closer + character(*), intent(in) :: filename integer, intent(in) :: nw - real(dp), intent(in) :: wavl(nw+1) + real(dp), intent(in) :: wavl(:) integer, intent(out) :: nrad_file real(dp), allocatable, intent(out) :: radii_file(:) real(dp), allocatable, intent(out) :: w0_file(:,:), qext_file(:,:), g_file(:,:) character(:), allocatable, intent(out) :: err + + type(hdf5_file), target :: h + integer(HSIZE_T), allocatable :: dims(:) + real(dp), allocatable :: wv_tmp(:) + real(dp), allocatable :: w0_tmp(:,:), qext_tmp(:,:), g0_tmp(:,:) + integer :: i - real(dp), allocatable :: wavl_tmp(:) - real(dp), allocatable :: w0_tmp(:,:), qext_tmp(:,:), g_tmp(:,:) - real(dp), allocatable :: temp_data(:), temp_wavelength(:) - - integer :: nw_tmp - real(dp) :: dum - integer :: i, j, io, ierr - type(FileCloser) :: file - - - open(2,file=filename,form="unformatted",status='old',iostat=io) - file%unit = 2 - if (io /= 0) then + if (.not.is_hdf5(filename)) then err = "Was unable to open mie data file "//trim(filename) return endif - read(2, iostat=io) nw_tmp - if (io /= 0) then - err = "Problem reading mie data file "//trim(filename) - return - endif - allocate(wavl_tmp(nw_tmp)) - read(2, iostat=io) wavl_tmp - if (io /= 0) then - err = "Problem reading mie data file "//trim(filename) - return - endif - - read(2, iostat=io) nrad_file - if (io /= 0) then - err = "Problem reading mie data file "//trim(filename) - return - endif - allocate(radii_file(nrad_file)) - read(2, iostat=io) radii_file - if (io /= 0) then - err = "Problem reading mie data file "//trim(filename) - return - endif - - allocate(w0_tmp(nw_tmp,nrad_file)) - allocate(qext_tmp(nw_tmp,nrad_file)) - allocate(g_tmp(nw_tmp,nrad_file)) - - read(2, iostat=io) w0_tmp - if (io /= 0) then - err = "Problem reading mie data file "//trim(filename) - return - endif - read(2, iostat=io) qext_tmp - if (io /= 0) then - err = "Problem reading mie data file "//trim(filename) + block + type(hdf5_file_closer) :: h_closer + + ! Open file + call h%open(filename,'r') + h_closer%h => h + + ! Wavelengths + call check_h5_dataset(h, 'wavelengths', 1, H5T_FLOAT_F, filename, err) + if (allocated(err)) return + call h%shape("wavelengths", dims) + allocate(wv_tmp(dims(1))) + call h%read("wavelengths", wv_tmp) + + ! Radii + call check_h5_dataset(h, 'radii', 1, H5T_FLOAT_F, filename, err) + if (allocated(err)) return + call h%shape("radii", dims) + nrad_file = dims(1) + allocate(radii_file(dims(1))) + call h%read("radii", radii_file) + + ! w0 + call check_h5_dataset(h, 'w0', 2, H5T_FLOAT_F, filename, err) + if (allocated(err)) return + call h%shape("w0", dims) + allocate(w0_tmp(dims(1),dims(2))) + call h%read("w0", w0_tmp) + + ! qext + call check_h5_dataset(h, 'qext', 2, H5T_FLOAT_F, filename, err) + if (allocated(err)) return + call h%shape("qext", dims) + allocate(qext_tmp(dims(1),dims(2))) + call h%read("qext", qext_tmp) + + ! g0 + call check_h5_dataset(h, 'g0', 2, H5T_FLOAT_F, filename, err) + if (allocated(err)) return + call h%shape("g0", dims) + allocate(g0_tmp(dims(1),dims(2))) + call h%read("g0", g0_tmp) + + if (size(w0_tmp,1) /= nrad_file .or. size(w0_tmp,2) /= size(wv_tmp)) then + err = '"w0" has the wrong shape in "'//filename//'"' return endif - read(2, iostat=io) g_tmp - if (io /= 0) then - err = "Problem reading mie data file "//trim(filename) + if (size(qext_tmp,1) /= nrad_file.or. size(qext_tmp,2) /= size(wv_tmp)) then + err = '"qext" has the wrong shape in "'//filename//'"' return endif - - ! this next read should be usuccessful - read(2, iostat=io) dum - if (io == 0) then - err = "Problem reading mie data file "//trim(filename)// & - ". Should have reached the end of the file, but did not." + if (size(g0_tmp,1) /= nrad_file .or. size(g0_tmp,2) /= size(wv_tmp)) then + err = '"g0" has the wrong shape in "'//filename//'"' return endif - - ! now lets interpolate a bunch - allocate(w0_file(nrad_file,nw)) - allocate(qext_file(nrad_file,nw)) - allocate(g_file(nrad_file,nw)) - - allocate(temp_data(nw_tmp+2)) ! for interpolation - allocate(temp_wavelength(nw_tmp+2)) - - ! We do a constant extrapolation - ! beyond the aerosol data, if it is necessary. - ! If extrapolation happens, we print a warning - ! if (wavl(1) < wavl_tmp(1)) then - ! print*,"Warning: Constantly extrapolating aerosol data file"//trim(filename)// & - ! " to lower wavelengths than there is data." - ! endif - ! if (wavl(nw+1) > wavl_tmp(nw_tmp)) then - ! print*,"Warning: Constantly extrapolating aerosol data file"//trim(filename)// & - ! " to larger wavelengths than there is data." - ! endif + + end block + + ! Now lets interpolate a bunch + allocate(w0_file(nrad_file,size(wavl)-1)) + allocate(qext_file(nrad_file,size(wavl)-1)) + allocate(g_file(nrad_file,size(wavl)-1)) + do i = 1, nrad_file - - ! w0 (single scattering albedo) - temp_data(1:nw_tmp) = w0_tmp(1:nw_tmp,i) - temp_wavelength(1:nw_tmp) = wavl_tmp(1:nw_tmp) - j = nw_tmp - call addpnt(temp_wavelength, temp_data, nw_tmp+2, j, 0.0_dp, w0_tmp(1,i), ierr) - call addpnt(temp_wavelength, temp_data, nw_tmp+2, j, huge(1.0_dp), w0_tmp(nw_tmp,i), ierr) - if (ierr /= 0) then - err = "Problems interpolating mie data from file "//trim(filename)// & - " to the wavelength grid" - return - endif - call inter2(nw+1, wavl, w0_file(i,:), & - nw_tmp+2, temp_wavelength, temp_data, ierr) - if (ierr /= 0) then - err = "Problems interpolating mie data from file "//trim(filename)// & - " to the wavelength grid" - return - endif - - ! qext (The extinction efficiency) - temp_data(1:nw_tmp) = qext_tmp(1:nw_tmp,i) - temp_wavelength(1:nw_tmp) = wavl_tmp(1:nw_tmp) - j = nw_tmp - call addpnt(temp_wavelength, temp_data, nw_tmp+2, j, 0.0_dp, qext_tmp(1,i), ierr) - call addpnt(temp_wavelength, temp_data, nw_tmp+2, j, huge(1.0_dp), qext_tmp(nw_tmp,i), ierr) - if (ierr /= 0) then - err = "Problems interpolating mie data from file "//trim(filename)// & - " to the wavelength grid" - return - endif - call inter2(nw+1, wavl, qext_file(i,:), & - nw_tmp+2, temp_wavelength, temp_data, ierr) - if (ierr /= 0) then - err = "Problems interpolating mie data from file "//trim(filename)// & - " to the wavelength grid" - return - endif - - ! g (The scattering anisotropy or asymmetry factor) - temp_data(1:nw_tmp) = g_tmp(1:nw_tmp,i) - temp_wavelength(1:nw_tmp) = wavl_tmp(1:nw_tmp) - j = nw_tmp - call addpnt(temp_wavelength, temp_data, nw_tmp+2, j, 0.0_dp, g_tmp(1,i), ierr) - call addpnt(temp_wavelength, temp_data, nw_tmp+2, j, huge(1.0_dp), g_tmp(nw_tmp,i), ierr) - if (ierr /= 0) then - err = "Problems interpolating mie data from file "//trim(filename)// & - " to the wavelength grid" - return - endif - call inter2(nw+1, wavl, g_file(i,:), & - nw_tmp+2, temp_wavelength, temp_data, ierr) - if (ierr /= 0) then - err = "Problems interpolating mie data from file "//trim(filename)// & - " to the wavelength grid" - return - endif - + + ! w0 + call interp_discrete_to_bins(wavl, wv_tmp, w0_tmp(i,:), w0_file(i,:), 'Constant', err=err) + if (allocated(err)) return + + ! ext + call interp_discrete_to_bins(wavl, wv_tmp, qext_tmp(i,:), qext_file(i,:), 'Constant', err=err) + if (allocated(err)) return + + ! g0 + call interp_discrete_to_bins(wavl, wv_tmp, g0_tmp(i,:), g_file(i,:), 'Constant', err=err) + if (allocated(err)) return + enddo - + end subroutine subroutine get_aerosol_xs(dat, var, err) @@ -2201,10 +2164,10 @@ subroutine get_aerosol_xs(dat, var, err) if (dat%particle_optical_type(i) == MieParticle) then filename = xsroot//trim(dat%particle_optical_prop(i))// & - "/mie_"//trim(dat%particle_optical_prop(i))//".dat" + "/mie_"//trim(dat%particle_optical_prop(i))//".h5" elseif (dat%particle_optical_type(i) == FractalParticle) then filename = xsroot//trim(dat%particle_optical_prop(i))// & - "/frac_"//trim(dat%particle_optical_prop(i))//".dat" + "/frac_"//trim(dat%particle_optical_prop(i))//".h5" endif if (allocated(radii)) then @@ -2225,183 +2188,249 @@ subroutine get_aerosol_xs(dat, var, err) dat%part_xs_file(i)%gt = g enddo - + end subroutine subroutine get_photolysis_xs(dat, var, err) - use futils, only: inter2, addpnt, replaceStr + use h5fortran, only: is_hdf5 type(PhotochemData), intent(inout) :: dat type(PhotochemVars), intent(in) :: var character(:), allocatable, intent(out) :: err - integer, parameter :: maxcols = 200 - character(len=:), allocatable :: xsroot - character(len=:), allocatable :: filename, xsfilename, reaction - character(len=str_len) :: line - character(len=100) :: tmp(maxcols), tmp1 - real(dp), allocatable :: file_xs(:,:), file_qy(:,:), file_wav(:), file_wav_save(:), file_line(:) - real(dp), allocatable :: dumby(:,:) - real(dp), parameter :: rdelta = 1.0e-4_dp - - integer :: i, j, k, l, m, io, kk, ierr - - xsroot = trim(var%data_dir)//"/"//trim(var%xs_folder_name)//"/" - - allocate(dat%xs_data(dat%kj)) - + character(:), allocatable :: xsroot, species, filename, reaction + integer :: i, j, k + + ! Root directory + xsroot = trim(var%data_dir)//"/xsections/" + + !~~ First, we get total absorption ~~! + + ! Count Species with opacities + k = 0 + do i = 1,size(dat%species_names(dat%ng_1:dat%nq)) + j = i + dat%np + species = trim(dat%species_names(j)) + filename = xsroot//species//'.h5' + + ! Skip the gases without opacities + if (.not. is_hdf5(filename)) cycle + + k = k + 1 + enddo + + ! Allocate + allocate(dat%absorp_xs(k)) + + ! Get the opacities + k = 1 + do i = 1,size(dat%species_names(dat%ng_1:dat%nq)) + j = i + dat%np + species = trim(dat%species_names(j)) + filename = xsroot//species//'.h5' + + ! Skip the gases without opacities + if (.not. is_hdf5(filename)) cycle + + dat%absorp_xs(k) = create_XsectionData(filename, j, dat%wavl, err) + if (allocated(err)) return + + k = k + 1 + enddo + + !~~ Now, get the cross sections for specific reactions ~~! + + allocate(dat%photolysis_xs(dat%kj,dat%nw)) do i = 1,dat%kj - filename = '' + + ! Get the reaction name j = dat%photonums(i) - call reaction_string(dat,j,reaction) - filename = reaction - filename = replaceStr(filename, ' ', '_') - filename = replaceStr(filename, '>', '') - filename = filename//'.txt' + call reaction_string(dat, j, reaction) + ! Get the absorbing species k = dat%rx(j)%react_sp_inds(1) - - filename = trim(dat%species_names(k))//'/'//filename - xsfilename = trim(dat%species_names(k))//'/'//trim(dat%species_names(k))//'_xs.txt' - open(101, file=xsroot//filename,status='old',iostat=io) - if (io /= 0) then - err = 'The photolysis reaction '//reaction//' does not have quantum yield data' - return - endif - read(101,*) - read(101,'(A)') line - do k=1,maxcols - read(line,*,iostat=io) tmp(1:k) - if (io /= 0) exit - enddo - if (k == maxcols+1) then - err = 'More cross section temperature data than allowed for reaction '//reaction - return - endif - dat%xs_data(i)%n_temps = k - 2 - allocate(dat%xs_data(i)%xs(k - 2, dat%nw)) - allocate(dat%xs_data(i)%xs_temps(k - 2)) - - do k=1,dat%xs_data(i)%n_temps - tmp1 = tmp(k+1) - read(tmp1(1:index(tmp1,'K')-1),*,iostat=io) dat%xs_data(i)%xs_temps(k) - if (io /= 0) then - err = 'Problem reading in cross sections for reaction '//reaction - return - endif - enddo - - ! count lines - k = 0 - do while(io == 0) - read(101,*, iostat=io) - if (io == 0) k = k + 1 - enddo - allocate(file_wav(k+4)) - allocate(file_wav_save(k+4)) - allocate(file_qy(k+4,dat%xs_data(i)%n_temps)) - allocate(file_line(dat%xs_data(i)%n_temps+1)) - allocate(dumby(dat%nw,dat%xs_data(i)%n_temps)) - - rewind(101) - read(101,*) - read(101,*) - do l = 1, k - read(101,'(A)',iostat=io) line - read(line,*) file_wav(l) - do m = 1,dat%xs_data(i)%n_temps+1 - read(line,*) file_line(1:m) - enddo - file_qy(l,:) = file_line(2:) - enddo - file_wav_save = file_wav - - ! interpolate to grid - ierr = 0 - do l = 1, dat%xs_data(i)%n_temps - kk = k - call addpnt(file_wav, file_qy(:,l), kk+4, k, file_wav(1)*(1.0_dp-rdelta), 0.0_dp, ierr) - call addpnt(file_wav, file_qy(:,l), kk+4, k, 0.0_dp, 0.0_dp, ierr) - call addpnt(file_wav, file_qy(:,l), kk+4, k, file_wav(k)*(1.0_dp+rdelta), 0.0_dp, ierr) - call addpnt(file_wav, file_qy(:,l), kk+4, k, huge(rdelta), 0.0_dp, ierr) - if (ierr /= 0) then - err = 'IOError: Problem interpolating quantum yield data to photolysis grid for reaction '// & - trim(reaction) - return - endif - call inter2(dat%nw+1,dat%wavl,dumby(:,l), & - kk+4,file_wav,file_qy(:,l),ierr) - if (ierr /= 0) then - err = 'IOError: Problem interpolating quantum yield data to photolysis grid for reaction '// & - trim(reaction) - return - endif - dat%xs_data(i)%xs(l,:) = dumby(:,l) - k = kk - file_wav = file_wav_save - enddo - - close(101) - deallocate(file_wav,file_wav_save,file_qy) - - ! now do xs - open(102, file=xsroot//xsfilename,status='old',iostat=io) - if (io /= 0) then - err = 'The photolysis reaction '//reaction//' does not have cross section data' - return - endif - ! count lines - k = -2 ! skip first two lines - do while(io == 0) - read(102,*, iostat=io) - if (io == 0) k = k + 1 - enddo - allocate(file_wav(k+4)) - allocate(file_wav_save(k+4)) - allocate(file_xs(k+4,dat%xs_data(i)%n_temps)) - - rewind(102) - read(102,*) - read(102,*) - do l = 1, k - read(102,'(A)',iostat=io) line - read(line,*) file_wav(l) - do m = 1,dat%xs_data(i)%n_temps+1 - read(line,*) file_line(1:m) - enddo - file_xs(l,:) = file_line(2:) - enddo - file_wav_save = file_wav - - ierr = 0 - do l = 1, dat%xs_data(i)%n_temps - kk = k - call addpnt(file_wav, file_xs(:,l), kk+4, k, file_wav(1)*(1.0_dp-rdelta), 0.0_dp,ierr) - call addpnt(file_wav, file_xs(:,l), kk+4, k, 0.0_dp, 0.0_dp,ierr) - call addpnt(file_wav, file_xs(:,l), kk+4, k, file_wav(k)*(1.0_dp+rdelta), 0.0_dp,ierr) - call addpnt(file_wav, file_xs(:,l), kk+4, k, huge(rdelta), 0.0_dp,ierr) - if (ierr /= 0) then - err = 'IOError: Problem interpolating xs data to photolysis grid for reaction '// & - trim(reaction) - return - endif - call inter2(dat%nw+1,dat%wavl,dumby(:,l), & - kk+4,file_wav,file_xs(:,l),ierr) - if (ierr /= 0) then - err = 'IOError: Problem interpolating xs data to photolysis grid for reaction '// & - trim(reaction) - return - endif - dat%xs_data(i)%xs(l,:) = dat%xs_data(i)%xs(l,:)*dumby(:,l) - k = kk - file_wav = file_wav_save - enddo + species = trim(dat%species_names(k)) + + ! Filename is based on the species + filename = xsroot//species//'.h5' + + call get_photolysis_xs_for_reaction(filename, reaction, dat%wavl, dat%photolysis_xs(i,:), err) + if (allocated(err)) return - close(102) - deallocate(file_xs, file_wav, file_wav_save, file_line, dumby) enddo end subroutine - + + subroutine get_photolysis_xs_for_reaction(filename, reaction, wavl, xs, err) + use futils, only: interp + use h5fortran + use futils, only: interp_discrete_to_bins + use clima_useful, only: hdf5_file_closer + character(*), intent(in) :: filename + character(*), intent(in) :: reaction + real(dp), intent(in) :: wavl(:) + real(dp), intent(out) :: xs(:) + character(:), allocatable, intent(out) :: err + + type(hdf5_file), target :: h + integer(HSIZE_T), allocatable :: dims(:) + real(dp), allocatable :: wv_tmp(:), xs_tmp(:), wv1(:), qy1(:), qy2(:), wv_av(:) + integer :: ierr + character(:), allocatable :: err_base + + err_base = 'Failed to retrieve photolysis cross section data for the reaction "'//reaction//'". ' + + block + type(hdf5_file_closer) :: h_closer + + if (.not. is_hdf5(filename)) then + err = err_base//'The file "'//filename//'" does not exist.' + return + endif + + ! Open file + call h%open(filename,'r') + h_closer%h => h + + ! Wavelengths + call check_h5_dataset(h, 'wavelengths', 1, H5T_FLOAT_F, filename, err) + if (allocated(err)) return + call h%shape("wavelengths", dims) + allocate(wv_tmp(dims(1))) + call h%read("wavelengths", wv_tmp) + + ! Photodissociation + call check_h5_dataset(h, 'photodissociation', 1, H5T_FLOAT_F, filename, err) + if (allocated(err)) return + call h%shape("photodissociation", dims) + allocate(xs_tmp(dims(1))) + call h%read("photodissociation", xs_tmp) + + ! Interpolate + call interp_discrete_to_bins(wavl, wv_tmp, xs_tmp, xs, 'FillValue', tiny(1.0_dp), err) + if (allocated(err)) return + + ! Now do the quantum yields + if (.not. h%exists("photodissociation-qy")) then + err = err_base//filename//': dataset "photodissociation-qy" does not exist' + return + endif + + call h%open_group("photodissociation-qy") + + ! Wavelengths + call check_h5_dataset(h, 'wavelengths', 1, H5T_FLOAT_F, filename, err) + if (allocated(err)) then + call h%close_group() + return + endif + call h%shape("wavelengths", dims) + allocate(wv1(dims(1))) + call h%read("wavelengths", wv1) + + ! Quantum yields + call check_h5_dataset(h, reaction, 1, H5T_FLOAT_F, filename, err) + if (allocated(err)) then + call h%close_group() + return + endif + call h%shape(reaction, dims) + allocate(qy1(dims(1))) + call h%read(reaction, qy1) + + ! Interpolate yield to the grid + wv_av = (wavl(2:) + wavl(1:size(wavl)-1))/2.0_dp + allocate(qy2(size(wv_av))) + call interp(wv_av, wv1, qy1, qy2, ierr=ierr) + if (ierr /= 0) then + call h%close_group() + err = err_base//'Subroutine "interp" returned an error.' + return + endif + + call h%close_group() + + ! Multiply the photolysis cross section by the yield. + xs = xs*qy2 + + end block + + end subroutine + + function create_XsectionData(filename, sp_ind, wavl, err) result(xs) + use h5fortran + use clima_useful, only: hdf5_file_closer + use futils, only: interp_discrete_to_bins + use photochem_types, only: XsectionData + character(*), intent(in) :: filename + integer, intent(in) :: sp_ind + real(dp), intent(in) :: wavl(:) + character(:), allocatable, intent(out) :: err + type(XsectionData) :: xs + + type(hdf5_file), target :: h + integer(HSIZE_T), allocatable :: dims(:) + real(dp), allocatable :: wv_tmp(:), xs_tmp(:) + + ! Set the species index + xs%sp_ind = sp_ind + + ! Block to close hdf5 file when we leave this function + block + type(hdf5_file_closer) :: h_closer + + ! Open file + call h%open(filename,'r') + h_closer%h => h + + ! Wavelengths + call check_h5_dataset(h, 'wavelengths', 1, H5T_FLOAT_F, filename, err) + if (allocated(err)) return + call h%shape("wavelengths", dims) + allocate(wv_tmp(dims(1))) + call h%read("wavelengths", wv_tmp) + + ! Photoabsorption + call check_h5_dataset(h, 'photoabsorption', 1, H5T_FLOAT_F, filename, err) + if (allocated(err)) return + call h%shape("photoabsorption", dims) + allocate(xs_tmp(dims(1))) + call h%read("photoabsorption", xs_tmp) + + ! Interpolate + allocate(xs%xs(size(wavl)-1)) + call interp_discrete_to_bins(wavl, wv_tmp, xs_tmp, xs%xs, 'FillValue', tiny(1.0_dp), err) + if (allocated(err)) return + + end block + + end function + + subroutine check_h5_dataset(h, dataset, ndims, dtype, prefix, err) + use h5fortran, only: hdf5_file + + type(hdf5_file), intent(in) :: h + character(*), intent(in) :: dataset + integer, intent(in) :: ndims + integer, intent(in) :: dtype + character(*), intent(in) :: prefix + character(:), allocatable, intent(out) :: err + + if (.not. h%exists(dataset)) then + err = prefix//': dataset "'//dataset//'" does not exist' + return + endif + + if (h%ndims(dataset) /= ndims) then + err = prefix//': dataset "'//dataset//'" has wrong number of dimensions' + return + endif + + if (h%class(dataset) /= dtype) then + err = prefix//': dataset "'//dataset//'" has the wrong type' + return + endif + + end subroutine subroutine get_rayleigh(dat, var, err) use fortran_yaml_c, only : YamlFile diff --git a/src/photochem_common.f90 b/src/photochem_common.f90 index ecc65a3..b5a927c 100644 --- a/src/photochem_common.f90 +++ b/src/photochem_common.f90 @@ -211,13 +211,13 @@ subroutine photorates(dat, var, densities, & real(dp) :: amean(var%nz+1), surf_rad, flx real(dp) :: taup_1, gt_1, tausp_1(dat%np,var%nz) real(dp) :: u0 - integer :: l, i, j, jj, k, n, ie, ierr, ierrs + integer :: l, i, j, k, n, ie, ierr, ierrs u0 = cos(var%solar_zenith*pi/180.0_dp) ierrs = 0 prates = 0.0_dp - !$omp parallel private(l, i, j, jj, k, n, ie, ierr, partial_prates, & + !$omp parallel private(l, i, j, k, n, ie, ierr, partial_prates, & !$omp& taup, taup_1, tausp, tausp_1, tausg, taua, tau, w0, gt, gt_1, & !$omp& amean, surf_rad, & !$omp& flx) @@ -236,14 +236,13 @@ subroutine photorates(dat, var, densities, & enddo enddo - ! photolysis + ! Photoabsorption taua = 0.0_dp - do i = 1,dat%kj - jj = dat%photonums(i) - j = dat%rx(jj)%react_sp_inds(1) + do i = 1,size(dat%absorp_xs) + j = dat%absorp_xs(i)%sp_ind do k = 1,var%nz n = var%nz+1-k - taua(n) = taua(n) + var%xs_x_qy(k,i,l)*densities(j,k)*var%dz(k) + taua(n) = taua(n) + dat%absorp_xs(i)%xs(l)*densities(j,k)*var%dz(k) enddo enddo @@ -302,8 +301,8 @@ subroutine photorates(dat, var, densities, & flx = var%photon_flux(l)*var%diurnal_fac*var%photon_scale_factor ! photons/cm2/s - do i=1,dat%kj - do j=1,var%nz + do i = 1,dat%kj + do j = 1,var%nz partial_prates(j,i) = partial_prates(j,i) + flx*amean_grd(j,l)*var%xs_x_qy(j,i,l) enddo enddo diff --git a/src/photochem_types.f90 b/src/photochem_types.f90 index 7549187..24c3519 100644 --- a/src/photochem_types.f90 +++ b/src/photochem_types.f90 @@ -10,6 +10,7 @@ module photochem_types ! make a giant IO object private public :: PhotoSettings, SettingsBC + public :: XsectionData public :: PhotochemData, PhotochemVars, PhotochemWrk, PhotochemWrkEvo public :: ProductionLoss, AtomConservation, ThermodynamicData, CondensationParameters public :: Reaction, Efficiencies, BaseRate, PhotolysisRate, PressDependentRate, MultiArrheniusRate @@ -172,10 +173,10 @@ subroutine time_dependent_rate_fcn(tn, nz, rate) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! XS and thermodynamic data !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type :: XsectionData - integer :: n_temps - real(dp), allocatable :: xs(:,:) ! (n_temps, nw) - real(dp), allocatable :: xs_temps(:) ! (n_temps) + integer :: sp_ind !! Species index + real(dp), allocatable :: xs(:) !! The cross section in cm^2/molecule (nw) end type type :: ParticleXsections @@ -337,7 +338,8 @@ subroutine time_dependent_rate_fcn(tn, nz, rate) ! raditative transfer integer :: nw !! number of wavelength bins real(dp), allocatable :: wavl(:) !! (nw+1) wavelength bins in nm - type(XsectionData), allocatable :: xs_data(:) !! (kj) + type(XsectionData), allocatable :: absorp_xs(:) !! Contains photoabsorption species + real(dp), allocatable :: photolysis_xs(:,:) !! (kj,nw) The xs time qy for each photolysis reaction integer :: nray !! number of species with rayleigh scattering real(dp), allocatable :: sigray(:,:) !! (len(raynums), nw) integer, allocatable :: raynums(:) !! species number of rayleigh species @@ -391,9 +393,7 @@ subroutine time_dependent_rate_fcn(tn, nz, rate) ! files. !> where the photochem data is - character(len=str_len) :: data_dir = "../data" - !> the name of the xsections folder - character(len=str_len) :: xs_folder_name = "xsections" + character(:), allocatable :: data_dir !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! set DURING file read-in !!! diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index ed09a06..cec601a 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -1,3 +1,18 @@ +# First download data, if needed +if (NOT EXISTS "${CMAKE_SOURCE_DIR}/data") + file(DOWNLOAD + "https://github.com/Nicholaswogan/photochem_clima_data/archive/v${PHOTOCHEM_CLIMA_DATA_VERSION}.tar.gz" + "photochem_clima_data_v${PHOTOCHEM_CLIMA_DATA_VERSION}.tar.gz" + ) + file(ARCHIVE_EXTRACT + INPUT "photochem_clima_data_v${PHOTOCHEM_CLIMA_DATA_VERSION}.tar.gz" + DESTINATION ${CMAKE_BINARY_DIR} + ) + file(RENAME + "${CMAKE_BINARY_DIR}/photochem_clima_data-${PHOTOCHEM_CLIMA_DATA_VERSION}/photochem_clima_data/data" + "${CMAKE_SOURCE_DIR}/data" + ) +endif() set(PHOTOCHEM_TESTS testrun testevo memtest memtest_evo) diff --git a/tests/memtest.f90 b/tests/memtest.f90 index fcf927a..eb5f757 100644 --- a/tests/memtest.f90 +++ b/tests/memtest.f90 @@ -8,7 +8,7 @@ program memtest contains subroutine test() - call test_methods('../photochem/data/reaction_mechanisms/zahnle_earth.yaml') + call test_methods('../data/reaction_mechanisms/zahnle_earth.yaml') call test_methods('../tests/no_particle_test.yaml') end subroutine @@ -58,7 +58,7 @@ subroutine test_badfile(pc, filename) "../examples/ModernEarth/settings_Atmosphere.yaml", & "../examples/ModernEarth/Sun_now.txt", & "../bad/path.txt", & - "../photochem/data", & + "../data", & err) if (.not. allocated(err)) then stop 1 @@ -78,7 +78,7 @@ subroutine test_twoinitializations(pc, filename) "../examples/ModernEarth/settings_Atmosphere.yaml", & "../examples/ModernEarth/Sun_now.txt", & "../examples/ModernEarth/atmosphere.txt", & - "../photochem/data", & + "../data", & err) if (allocated(err)) then print*,trim(err) @@ -101,7 +101,7 @@ subroutine test_twoinitializations(pc, filename) "../examples/ModernEarth/settings_Atmosphere.yaml", & "../examples/ModernEarth/Sun_now.txt", & "../examples/ModernEarth/atmosphere.txt", & - "../photochem/data", & + "../data", & err) if (allocated(err)) then print*,trim(err) diff --git a/tests/memtest_evo.f90 b/tests/memtest_evo.f90 index a869d7f..9dbf675 100644 --- a/tests/memtest_evo.f90 +++ b/tests/memtest_evo.f90 @@ -10,7 +10,7 @@ program memtest_evo subroutine test() call test_climate() ! Test climate version - call test_methods('../photochem/data/reaction_mechanisms/zahnle_earth.yaml') + call test_methods('../data/reaction_mechanisms/zahnle_earth.yaml') call test_methods('../tests/no_particle_test.yaml') end subroutine @@ -57,7 +57,7 @@ subroutine make_new_mechanism(err) type(type_list_item), pointer :: list_item type (type_error), allocatable :: io_err - call f%parse('../photochem/data/reaction_mechanisms/zahnle_earth.yaml', err) + call f%parse('../data/reaction_mechanisms/zahnle_earth.yaml', err) if (allocated(err)) return select type (root => f%root) @@ -101,7 +101,7 @@ subroutine test_climate() "../tests/test_settings1.yaml", & "../examples/ModernEarth/Sun_now.txt", & "../examples/ModernEarth/atmosphere.txt", & - "../photochem/data", & + "../data", & err) if (allocated(err)) then print*,trim(err) @@ -136,7 +136,7 @@ subroutine test_twoinitializations(pc, filename) "../examples/ModernEarth/settings.yaml", & "../examples/ModernEarth/Sun_now.txt", & "../examples/ModernEarth/atmosphere.txt", & - "../photochem/data", & + "../data", & err) if (allocated(err)) then print*,trim(err) @@ -159,7 +159,7 @@ subroutine test_twoinitializations(pc, filename) "../examples/ModernEarth/settings.yaml", & "../examples/ModernEarth/Sun_now.txt", & "../examples/ModernEarth/atmosphere.txt", & - "../photochem/data", & + "../data", & err) if (allocated(err)) then print*,trim(err) diff --git a/tests/no_particle_test.yaml b/tests/no_particle_test.yaml index 1022cd5..0be304e 100644 --- a/tests/no_particle_test.yaml +++ b/tests/no_particle_test.yaml @@ -2308,123 +2308,163 @@ reactions: rate-constant: {A: 2.3e-10, b: 0.0, Ea: 503} - equation: Cl + O3 <=> ClO + O2 rate-constant: {A: 2.8e-11, b: 0.0, Ea: 250} -- equation: H2O + hv => OH + H +- equation: C2H2 + hv => C2H + H type: photolysis -- equation: H2O + hv => H2 + O1D +- equation: C2H4 + hv => C2H2 + H + H type: photolysis -- equation: H2O + hv => O + H + H +- equation: C2H4 + hv => C2H2 + H2 type: photolysis -- equation: H2 + hv => H + H +- equation: C2H4 + hv => C2H3 + H type: photolysis -- equation: CO2 + hv => CO + O +- equation: C2H6 + hv => C2H2 + H2 + H2 type: photolysis -- equation: CO2 + hv => CO + O1D +- equation: C2H6 + hv => C2H4 + H + H type: photolysis -- equation: O2 + hv => O + O +- equation: C2H6 + hv => C2H4 + H2 type: photolysis -- equation: O2 + hv => O + O1D +- equation: C2H6 + hv => CH3 + CH3 type: photolysis -- equation: NO + hv => N + O +- equation: C2H6 + hv => CH4 + 1CH2 type: photolysis -- equation: H2S + hv => HS + H +- equation: C3H6 + hv => C2H2 + CH4 type: photolysis -- equation: NH3 + hv => NH2 + H +- equation: C3H6 + hv => C2H3 + CH3 type: photolysis -- equation: NH3 + hv => NH + H2 +- equation: C3H6 + hv => C2H4 + 1CH2 type: photolysis -- equation: CH4 + hv => 1CH2 + H2 +- equation: C3H6 + hv => C3H4 + H2 type: photolysis -- equation: CH4 + hv => CH3 + H +- equation: C4H2 + hv => C2H + C2H type: photolysis -- equation: SO2 + hv => SO + O +- equation: C4H2 + hv => C2H2 + C2 type: photolysis -- equation: SO2 + hv => S + O2 +- equation: C4H2 + hv => C4H + H type: photolysis -- equation: SO + hv => S + O +- equation: C4H2 + hv => C4H2 type: photolysis -- equation: CS2 + hv => CS + S +- equation: C4H4 + hv => C2H2 + C2H2 type: photolysis -- equation: OCS + hv => CO + S +- equation: C4H4 + hv => C4H2 + H2 type: photolysis -- equation: S2 + hv => S + S +- equation: CH2CO + hv => 1CH2 + CO type: photolysis -- equation: S3 + hv => S2 + S +- equation: CH2N2 + hv => 1CH2 + N2 type: photolysis -- equation: S4 + hv => S3 + S +- equation: CH3CHO + hv => CH3 + HCO type: photolysis -- equation: C2H2 + hv => C2H + H +- equation: CH3CHO + hv => CH4 + CO type: photolysis -- equation: C2H4 + hv => C2H3 + H +- equation: CH3CN + hv => CH3 + CN type: photolysis -- equation: C2H6 + hv => C2H5 + H +- equation: CH3OH + hv => CH3 + OH type: photolysis -- equation: C4H2 + hv => C4H + H +- equation: CH3OH + hv => CH3O + H type: photolysis -- equation: H2CO + hv => CO + H2 +- equation: CH3OH + hv => H2CO + H2 type: photolysis -- equation: H2CO + hv => HCO + H +- equation: CH4 + hv => 1CH2 + H2 type: photolysis -- equation: H2CO + hv => CO + H + H +- equation: CH4 + hv => CH + H2 + H type: photolysis -- equation: HCN + hv => H + CN +- equation: CH4 + hv => CH2 + H + H type: photolysis -- equation: HSO + hv => HS + O +- equation: CH4 + hv => CH3 + H type: photolysis -- equation: HS + hv => H + S +- equation: CO + hv => C + O type: photolysis -- equation: CH4 + hv => CH + H2 + H +- equation: CO2 + hv => CO + O type: photolysis -- equation: O3 + hv => O1D + O2 +- equation: CO2 + hv => CO + O1D type: photolysis -- equation: O3 + hv => O + O2 +- equation: CS + hv => C + S + type: photolysis +- equation: CS2 + hv => CS + S + type: photolysis +- equation: Cl2 + hv => Cl + Cl + type: photolysis +- equation: H2 + hv => H + H + type: photolysis +- equation: H2CO + hv => CO + H + H + type: photolysis +- equation: H2CO + hv => CO + H2 + type: photolysis +- equation: H2CO + hv => HCO + H + type: photolysis +- equation: H2O + hv => H2 + O1D + type: photolysis +- equation: H2O + hv => O + H + H + type: photolysis +- equation: H2O + hv => OH + H type: photolysis - equation: H2O2 + hv => OH + OH type: photolysis -- equation: HO2 + hv => OH + O +- equation: H2S + hv => HS + H type: photolysis -- equation: HNO3 + hv => OH + NO2 +- equation: H2SO4 + hv => SO3 + H2O type: photolysis -- equation: NO2 + hv => NO + O +- equation: HCCCN + hv => C2H + CN type: photolysis -- equation: SO3 + hv => SO2 + O +- equation: HCN + hv => H + CN type: photolysis - equation: HCl + hv => H + Cl type: photolysis +- equation: HNCO + hv => H + NCO + type: photolysis +- equation: HNCO + hv => NH + CO + type: photolysis +- equation: HNO3 + hv => OH + NO2 + type: photolysis +- equation: HO2 + hv => OH + O + type: photolysis - equation: HOCl + hv => OH + Cl type: photolysis -- equation: Cl2 + hv => Cl + Cl +- equation: HS + hv => H + S type: photolysis -- equation: N2H4 + hv => N2H3 + H +- equation: HSO + hv => HS + O type: photolysis - equation: N2 + hv => N + N2D type: photolysis -- equation: CO + hv => C + O +- equation: N2H4 + hv => N2H3 + H type: photolysis - equation: N2O + hv => N2 + O1D type: photolysis -- equation: CH2N2 + hv => 1CH2 + N2 +- equation: NH3 + hv => NH + H + H type: photolysis -- equation: CH2CO + hv => 1CH2 + CO +- equation: NH3 + hv => NH + H2 type: photolysis -- equation: CH3OH + hv => CH3O + H +- equation: NH3 + hv => NH2 + H type: photolysis -- equation: CH3OH + hv => CH3 + OH +- equation: NO + hv => N + O type: photolysis -- equation: CH3OH + hv => H2CO + H2 +- equation: NO2 + hv => NO + O type: photolysis -- equation: CH3CN + hv => CH3 + CN +- equation: O2 + hv => O + O type: photolysis -- equation: CH3CHO + hv => CH3 + HCO +- equation: O2 + hv => O + O1D type: photolysis -- equation: CH3CHO + hv => CH4 + CO +- equation: O3 + hv => O + O2 type: photolysis -- equation: CH3CHO + hv => CH3CO + H +- equation: O3 + hv => O1D + O2 type: photolysis -- equation: C4H4 + hv => C4H2 + H2 +- equation: OCS + hv => CO + S type: photolysis -- equation: C4H4 + hv => C2H2 + C2H2 +- equation: OClO + hv => ClO + O type: photolysis -- equation: HCCCN + hv => C2H + CN +- equation: OClO + hv => ClO + O1D + type: photolysis +- equation: S2 + hv => S + S + type: photolysis +- equation: S3 + hv => S2 + S + type: photolysis +- equation: S4 + hv => S2 + S2 + type: photolysis +- equation: S4 + hv => S3 + S type: photolysis -- equation: S8 + hv => S8 +- equation: SO + hv => S + O + type: photolysis +- equation: SO2 + hv => S + O2 + type: photolysis +- equation: SO2 + hv => SO + O + type: photolysis +- equation: SO3 + hv => SO2 + O type: photolysis diff --git a/tests/test.py b/tests/test.py index d4328ac..19dea49 100644 --- a/tests/test.py +++ b/tests/test.py @@ -96,13 +96,15 @@ def main(): pc1 = EvoAtmosphere(zahnle_earth,\ "../examples/ModernEarth/settings.yaml",\ "../examples/ModernEarth/Sun_now.txt",\ - "../examples/ModernEarth/atmosphere.txt") + "../examples/ModernEarth/atmosphere.txt",\ + data_dir="../data") test_wrapper(pc1) pc = Atmosphere(zahnle_earth,\ "../examples/ModernEarth/settings_Atmosphere.yaml",\ "../examples/ModernEarth/Sun_now.txt",\ - "../examples/ModernEarth/atmosphere.txt") + "../examples/ModernEarth/atmosphere.txt",\ + data_dir="../data") test_wrapper(pc) if __name__ == "__main__": diff --git a/tests/testevo.f90 b/tests/testevo.f90 index 229d55d..b2b464d 100644 --- a/tests/testevo.f90 +++ b/tests/testevo.f90 @@ -15,11 +15,12 @@ subroutine main_() print*,'photochem version == ',trim(version) ! Initialize code - pc = EvoAtmosphere("../photochem/data/reaction_mechanisms/zahnle_earth.yaml", & + pc = EvoAtmosphere(& + "../data/reaction_mechanisms/zahnle_earth.yaml", & "../examples/ModernEarth/settings.yaml", & "../examples/ModernEarth/Sun_now.txt", & "../examples/ModernEarth/atmosphere.txt", & - "../photochem/data", & + "../data", & err) if (allocated(err)) then print*,trim(err) diff --git a/tests/testrun.f90 b/tests/testrun.f90 index a06a934..3b8528f 100644 --- a/tests/testrun.f90 +++ b/tests/testrun.f90 @@ -15,11 +15,11 @@ subroutine main_() print*,'photochem version == ',trim(version) ! Initialize code - pc = Atmosphere("../photochem/data/reaction_mechanisms/zahnle_earth.yaml", & + pc = Atmosphere("../data/reaction_mechanisms/zahnle_earth.yaml", & "../examples/ModernEarth/settings_Atmosphere.yaml", & "../examples/ModernEarth/Sun_now.txt", & "../examples/ModernEarth/atmosphere.txt", & - "../photochem/data", & + "../data", & err) if (allocated(err)) then print*,trim(err) diff --git a/tests/tmp.txt b/tests/tmp.txt new file mode 100644 index 0000000..d882030 --- /dev/null +++ b/tests/tmp.txt @@ -0,0 +1,101 @@ +alt press den temp eddy H2Oaer CO2aer S8aer H2SO4aer NH3aer N2Oaer C2H2aer C2H4aer C2H6aer CH3CNaer HCCCNaer HCNaer CH4aer HCaer1 HCaer2 HCaer3 He H H2 H2O OH O O2 CO CO2 HCO H2CO C CH CH2 CH3 CH4 S S2 S3 S4 S8 H2S HS SO SO2 CS CS2 OCS CN HCN N NH NH2 NH3 C2 C2H C2H2 C2H4 NO HNO HO2 HNCO N2O H2O2 O3 NO2 NO3 SO3 HNO2 HNO3 H2SO4 HCl Cl Cl2 HOCl N2H4 ClO C2H6 CH3OH CH2CO CH3CHO C3H4 C3H6 C4H2 C4H4 OClO HCS C2H3 C2H5 NCO 1CH2 HCCO NNH HSO CH3O H2COH H2CN N2H2 C4H HCNOH C2H2OH CH3CO CH2CHO C2H3OH C2H4OH CH3O2 HSO3 N2H3 NH2CO HS4 C4H3 CH2N2 CH2CN CH3CN HCCCN O1D N2D N2 H2Oaer_r CO2aer_r S8aer_r H2SO4aer_r NH3aer_r N2Oaer_r C2H2aer_r C2H4aer_r C2H6aer_r CH3CNaer_r HCCCNaer_r HCNaer_r CH4aer_r HCaer1_r HCaer2_r HCaer3_r +5.00000E-001 9.54903E-001 2.41387E+019 2.86525E+002 1.00000E+005 8.00222E-004 1.00000E-040 1.00000E-040 1.07576E-030 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.20548E-032 1.00000E-040 1.00000E-040 6.50719E-022 5.31027E-007 7.71851E-003 1.23730E-014 3.03826E-017 2.10407E-001 1.10213E-007 3.60698E-004 5.76203E-024 1.85016E-011 1.00000E-040 1.00000E-040 3.61351E-034 2.03079E-020 1.58408E-006 6.88888E-027 5.45824E-028 1.10230E-030 5.06826E-030 1.01607E-036 2.95404E-012 4.05918E-018 9.75338E-020 2.04978E-011 1.00000E-040 1.00000E-040 5.46261E-010 2.30965E-040 4.09090E-016 9.12704E-039 2.47216E-030 8.52708E-027 7.56289E-021 1.00000E-040 1.00000E-040 1.02303E-029 3.74413E-025 7.93373E-017 2.03871E-017 7.14946E-012 1.86416E-018 3.10601E-007 6.36615E-010 1.26063E-008 3.19266E-014 1.25558E-015 3.04288E-020 1.42777E-014 3.78953E-012 3.00234E-012 1.88918E-010 2.77007E-017 1.92559E-018 8.28336E-013 1.88699E-038 2.90953E-010 1.62134E-023 3.66552E-017 5.61826E-025 4.23902E-026 1.36676E-040 1.71254E-038 1.00000E-040 1.00000E-040 5.42741E-011 1.00000E-040 1.00000E-040 8.46373E-026 4.47395E-024 1.09948E-035 1.11346E-039 4.29957E-033 1.91805E-018 6.66956E-020 1.02602E-014 6.11924E-029 1.19538E-036 1.00000E-040 9.05921E-025 1.00000E-040 1.88744E-025 6.08431E-031 5.09072E-022 5.87260E-026 9.61019E-009 3.53408E-024 8.08543E-039 9.16850E-019 3.64188E-037 1.00000E-040 2.82262E-024 2.12849E-037 1.10390E-026 1.00000E-040 9.01548E-023 1.00000E-040 7.81511E-001 1.00000E-003 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 +1.50000E+000 8.46901E-001 2.19053E+019 2.80027E+002 1.00000E+005 1.04257E-003 1.00000E-040 1.00000E-040 1.20237E-027 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 9.70758E-033 1.00000E-040 1.00000E-040 8.22444E-022 5.32937E-007 5.78433E-003 1.53560E-014 3.96691E-017 2.10817E-001 1.07693E-007 3.61405E-004 8.20448E-024 2.14562E-011 1.00000E-040 1.00000E-040 4.59594E-034 2.19772E-020 1.58542E-006 1.12049E-026 3.07094E-028 7.10626E-032 3.35550E-031 1.01805E-036 3.48511E-012 5.34041E-018 1.87544E-019 4.24419E-011 1.00000E-040 1.00000E-040 5.46995E-010 1.70260E-040 4.13066E-016 9.33736E-039 1.57265E-030 6.81381E-027 7.56417E-021 1.00000E-040 1.00000E-040 1.00059E-029 3.65199E-025 1.31764E-016 2.11883E-017 7.74884E-012 3.73578E-018 3.11158E-007 7.59650E-010 1.39612E-008 4.50671E-014 1.71128E-015 3.70269E-020 1.70951E-014 5.45379E-012 6.14555E-012 1.87228E-010 2.83197E-017 1.51682E-018 7.71365E-013 1.42974E-038 3.01319E-010 1.62963E-023 3.49825E-017 6.56986E-025 4.75163E-026 1.36943E-040 1.67614E-038 1.00000E-040 1.00000E-040 5.07485E-011 1.00000E-040 1.00000E-040 8.07226E-026 1.61174E-023 1.30431E-035 1.47264E-039 3.38623E-033 3.99109E-018 9.92576E-020 1.11162E-014 5.50259E-029 1.19347E-036 1.00000E-040 1.83776E-024 1.00000E-040 2.74196E-025 5.87459E-031 5.10064E-022 7.19600E-026 9.35790E-009 9.42141E-024 6.91646E-039 9.28270E-019 1.00000E-040 1.00000E-040 2.78494E-024 2.09040E-037 1.10599E-026 1.00000E-040 1.25014E-022 1.00000E-040 7.83035E-001 1.00000E-003 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 +2.50000E+000 7.48973E-001 1.98325E+019 2.73530E+002 1.00000E+005 9.06607E-004 1.00000E-040 1.00000E-040 1.18641E-024 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 7.76040E-033 1.00000E-040 1.00000E-040 1.02670E-021 5.34788E-007 4.17365E-003 1.87097E-014 5.31358E-017 2.11159E-001 1.05262E-007 3.61995E-004 1.18274E-023 2.55907E-011 1.00000E-040 1.00000E-040 5.59076E-034 2.32216E-020 1.58637E-006 1.56631E-026 2.99513E-028 7.66659E-032 3.61896E-031 1.01969E-036 3.71039E-012 6.12800E-018 3.26480E-019 5.83132E-011 1.00000E-040 1.00000E-040 5.47547E-010 1.20452E-040 4.17379E-016 9.70584E-039 1.02173E-030 6.67164E-027 7.55902E-021 1.00000E-040 1.00000E-040 9.57719E-030 3.48484E-025 2.46714E-016 2.29242E-017 8.32126E-012 5.71433E-018 3.11610E-007 8.79099E-010 1.58414E-008 6.99805E-014 2.58295E-015 3.37682E-020 2.39422E-014 8.22330E-012 9.24078E-012 1.80989E-010 2.82481E-017 1.11488E-018 6.82324E-013 1.09918E-038 3.17707E-010 1.64317E-023 3.25433E-017 8.52560E-025 5.22243E-026 1.37165E-040 1.61382E-038 1.00000E-040 1.00000E-040 4.56174E-011 1.00000E-040 1.00000E-040 7.55248E-026 3.33968E-023 1.47502E-035 1.96142E-039 2.58057E-033 7.54957E-018 1.55050E-019 1.26253E-014 4.61652E-029 1.18803E-036 1.00000E-040 3.74570E-024 1.00000E-040 3.95724E-025 5.51954E-031 5.10890E-022 8.15097E-026 8.83053E-009 1.63901E-023 5.69191E-039 9.43285E-019 1.00000E-040 1.00000E-040 2.61442E-024 2.01505E-037 1.10650E-026 1.00000E-040 1.74212E-022 1.00000E-040 7.84303E-001 1.00000E-003 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 1.00000E-005 +3.50000E+000 6.60399E-001 1.79124E+019 2.67036E+002 1.00000E+005 8.20543E-004 1.00000E-040 1.00000E-040 9.61981E-022 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 1.00000E-040 4.87879E-033 1.00000E-040 1.00000E-040 1.23932E-021 5.36622E-007 2.79100E-003 2.18585E-014 7.24988E-017 2.11452E-001 1.02956E-007 3.62502E-004 1.71702E-023 3.14076E-011 1.00000E-040 1.00000E-040 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